2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one

C13H22O2 — CID 11401569

IUPAC2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one
SMILESCCCCCC[C@@H](O)C1=CCCCC1=O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-9-12(14)11-8-6-7-10-13(11)15/h8,12,14H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyCPEAROTXCSPXER-GFCCVEGCSA-N
MW210.32 g/mol
LogP3.00
Rot. Bonds6

About 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one

2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one (PubChem CID 11401569) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one
PubChem CID11401569
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one
SMILESCCCCCC[C@@H](O)C1=CCCCC1=O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-9-12(14)11-8-6-7-10-13(11)15/h8,12,14H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyCPEAROTXCSPXER-GFCCVEGCSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one (CID 11401569) is 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one is CCCCCC[C@@H](O)C1=CCCCC1=O.
What is the InChIKey of 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one?
The InChIKey is CPEAROTXCSPXER-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-9-12(14)11-8-6-7-10-13(11)15/h8,12,14H,2-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one?
2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11401569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).